3V8D
Crystal structure of human CYP7A1 in complex with 7-ketocholesterol
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | CLSI BEAMLINE 08ID-1 |
| Synchrotron site | CLSI |
| Beamline | 08ID-1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2011-09-22 |
| Detector | MARMOSAIC 300 mm CCD |
| Wavelength(s) | 0.97625 |
| Spacegroup name | P 1 |
| Unit cell lengths | 55.618, 74.220, 87.933 |
| Unit cell angles | 66.33, 75.53, 69.62 |
Refinement procedure
| Resolution | 50.000 - 1.900 |
| R-factor | 0.186 |
| Rwork | 0.185 |
| R-free | 0.22500 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3dax |
| RMSD bond length | 0.014 |
| RMSD bond angle | 1.407 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.6.0117) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 1.970 |
| High resolution limit [Å] | 1.900 | 4.090 | 1.900 |
| Rmerge | 0.074 | 0.035 | 0.848 |
| Number of reflections | 92430 | ||
| <I/σ(I)> | 9.6 | ||
| Completeness [%] | 97.6 | 99.1 | 96.4 |
| Redundancy | 3.8 | 3.9 | 3.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 5.6 | 291 | 30% PEG-400, 0.2M lithium sulfate, 0.1M trisodium citrate, pH 5.6, temperature 291K |
